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PUBCHEM-ZINC05592653

 MMsINC code: MMs03316825
Type: Neutral
Formula: C16H19NO3S
SMILES:   s1c(C(O)=O)c(nc1COc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C16H19NO3S/c1-10-14(15(18)19)21-13(17-10)9-20-12-7-5-11(6-8-12)16(2,3)4/h5-8H,9H2,1-4H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -4.3599  SlogP: 4.29262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578097  Sterimol/B1: 2.42971  Sterimol/B2: 3.47377  Sterimol/B3: 3.9549
  Sterimol/B4: 6.04514  Sterimol/L: 17.3647 
 
 Surface and Volume Properties
  Accessible surface: 559.872  Positive charged surface: 330.674  Negative charged surface: 229.198  Volume: 291.75
  Hydrophobic surface: 394.428  Hydrophilic surface: 165.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03316826
PUBCHEM-ZINC05592653